4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline

C13H15F2N3O — CID 43644895

IUPAC4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2N3O/c1-8-12(9(2)18-17-8)7-16-10-3-5-11(6-4-10)19-13(14)15/h3-6,13,16H,7H2,1-2H3,(H,17,18)
InChIKeyPUBRRKMKGPOSII-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.24
Rot. Bonds5

About 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline

4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43644895) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43644895
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2N3O/c1-8-12(9(2)18-17-8)7-16-10-3-5-11(6-4-10)19-13(14)15/h3-6,13,16H,7H2,1-2H3,(H,17,18)
InChIKeyPUBRRKMKGPOSII-UHFFFAOYSA-N
XLogP3.24
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 43644801
methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate
CID 43645040
4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]acetamide
CID 43724210
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline
CID 79054856
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylaniline
CID 43644963
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethoxyaniline
CID 54865539
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 43679653
4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130876
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
N-butyl-4-(difluoromethoxy)aniline
CID 28623906

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline (CID 43644895) is 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline is Cc1n[nH]c(C)c1CNc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is PUBRRKMKGPOSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-8-12(9(2)18-17-8)7-16-10-3-5-11(6-4-10)19-13(14)15/h3-6,13,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 267.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43644895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).